Information card for entry 7063059

Structure parameters

• Formula: C10 H4 Br2 N2
• Calculated formula: C10 H4 Br2 N2
• Title of publication: gem-Dibromovinyl phthalonitriles: synthesis, structure elucidation, Hirshfeld surface analysis and energy framework calculations
• Authors of publication: Ali, Hasrat; van Lier, Johan E.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 14
• Pages of publication: 6350 - 6366
• a: 3.8871 ± 0.0008 Å
• b: 16.768 ± 0.003 Å
• c: 16.927 ± 0.003 Å
• α: 104.837 ± 0.003°
• β: 90.598 ± 0.003°
• γ: 93.363 ± 0.003°
• Cell volume: 1064.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No